4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile

C19H17N5O2 — CID 143039309

IUPAC4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCNCc1cccc(-c2nc(-c3cc(O)ccc3O)nc(N)c2C#N)c1
InChIInChI=1S/C19H17N5O2/c1-22-10-11-3-2-4-12(7-11)17-15(9-20)18(21)24-19(23-17)14-8-13(25)5-6-16(14)26/h2-8,22,25-26H,10H2,1H3,(H2,21,23,24)
InChIKeyRQBOKRHLTVLVDU-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.40
Rot. Bonds4

About 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile

4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 143039309) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID143039309
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCNCc1cccc(-c2nc(-c3cc(O)ccc3O)nc(N)c2C#N)c1
InChIInChI=1S/C19H17N5O2/c1-22-10-11-3-2-4-12(7-11)17-15(9-20)18(21)24-19(23-17)14-8-13(25)5-6-16(14)26/h2-8,22,25-26H,10H2,1H3,(H2,21,23,24)
InChIKeyRQBOKRHLTVLVDU-UHFFFAOYSA-N
XLogP2.40
TPSA128.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(2-hydroxy-5-methylphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039463
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039413
4-amino-6-[4-(aminomethyl)phenyl]-2-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039279
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile
CID 143039417
4-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 91166136
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 143039438
methyl 3-[3-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]benzoate
CID 169398246
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
2,4-diamino-6-(5-hydroxy-2-iodophenyl)pyrimidine-5-carbonitrile
CID 169397267
3-(2,6-diamino-5-cyanopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 169398285
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile (CID 143039309) is 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile is CNCc1cccc(-c2nc(-c3cc(O)ccc3O)nc(N)c2C#N)c1.
What is the InChIKey of 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is RQBOKRHLTVLVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-22-10-11-3-2-4-12(7-11)17-15(9-20)18(21)24-19(23-17)14-8-13(25)5-6-16(14)26/h2-8,22,25-26H,10H2,1H3,(H2,21,23,24).
What are the key properties of 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 347.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143039309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).